CID 472105

1-methyl-3-[2-nitro-1-(nitromethyl)ethyl]-2-phenylindole

Structural Information

Molecular Formula
C18H17N3O4
SMILES
CN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)C(C[N+](=O)[O-])C[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O4/c1-19-16-10-6-5-9-15(16)17(14(11-20(22)23)12-21(24)25)18(19)13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3
InChIKey
AJQGNUJGQOYDML-UHFFFAOYSA-N
Compound name
3-(1,3-dinitropropan-2-yl)-1-methyl-2-phenylindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.12192 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12920 180.7
[M+Na]+ 362.11114 185.4
[M-H]- 338.11464 187.1
[M+NH4]+ 357.15574 192.8
[M+K]+ 378.08508 173.3
[M+H-H2O]+ 322.11918 180.5
[M+HCOO]- 384.12012 204.0
[M+CH3COO]- 398.13577 201.8
[M+Na-2H]- 360.09659 187.4
[M]+ 339.12137 179.7
[M]- 339.12247 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.